CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194034 (107367)

Formula C₉H₁₀O₆S

MW 246.23

InChIKey XUGRWMUHTDEQNC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 2.0112

PSA 112.44

MR 57.0068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.92326

PM7_Total_Energy_ev -3188.34493

PM7_Electronic_Energy_ev -16950.21534

PM7_Dipole_Debye 3.83797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 253.89

PM7_COSMO_Volue_cubic_ang 257.68

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.982928325969563

OPENEYE_Name [(~{E})-3-(2,5-dihydroxyphenyl)allyl] hydrogen sulfate

SMILES c1cc(c(cc1O)C=CCOS(=O)(=O)O)O

Canonical_SMILES Oc1ccc(c(c1)/C=C/COS(=O)(=O)O)O

InChI 1/C9H10O6S/c10-8-3-4-9(11)7(6-8)2-1-5-15-16(12,13)14/h1-4,6,10-11H,5H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C9H10O6S/c10-8-3-4-9(11)7(6-8)2-1-5-15-16(12,13)14/h1-4,6,10-11H,5H2,(H,12,13,14)/b2-1+

AuxInfo 1/1/N:8,7,1,2,9,3,4,5,6,12,13,10,11,14,15,16/E:(12,13,14)/F:8,7,1,2,9,3,4,5,6,12,13,14,10,11,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;;;s5;s6;;s9;d10d11s14s15;s1;s2;s3;s7;s8;s9;s9;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.843,5.36,0;4.8379,3.625,0;0,-1,0;0,3.0104,0;5.2079,4.9899,0;3.4729,3.995,0;4.3404,4.4925,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;2.3567,3.9313,0;2.8542,3.0638,0;.433,-1.25,0;-.433,3.2604,0;5.2094,5.4899,0;

Duplicates ChEBI194034

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194034.sdf

Formula	C₉H₁₀O₆S
MW	246.23
InChIKey	XUGRWMUHTDEQNC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	2.0112
PSA	112.44
MR	57.0068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.92326
PM7_Total_Energy_ev	-3188.34493
PM7_Electronic_Energy_ev	-16950.21534
PM7_Dipole_Debye	3.83797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	253.89
PM7_COSMO_Volue_cubic_ang	257.68
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.982928325969563
OPENEYE_Name	[(~{E})-3-(2,5-dihydroxyphenyl)allyl] hydrogen sulfate
SMILES	c1cc(c(cc1O)C=CCOS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc(c(c1)/C=C/COS(=O)(=O)O)O
InChI	1/C9H10O6S/c10-8-3-4-9(11)7(6-8)2-1-5-15-16(12,13)14/h1-4,6,10-11H,5H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C9H10O6S/c10-8-3-4-9(11)7(6-8)2-1-5-15-16(12,13)14/h1-4,6,10-11H,5H2,(H,12,13,14)/b2-1+
AuxInfo	1/1/N:8,7,1,2,9,3,4,5,6,12,13,10,11,14,15,16/E:(12,13,14)/F:8,7,1,2,9,3,4,5,6,12,13,14,10,11,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;;;s5;s6;;s9;d10d11s14s15;s1;s2;s3;s7;s8;s9;s9;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.843,5.36,0;4.8379,3.625,0;0,-1,0;0,3.0104,0;5.2079,4.9899,0;3.4729,3.995,0;4.3404,4.4925,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;2.3567,3.9313,0;2.8542,3.0638,0;.433,-1.25,0;-.433,3.2604,0;5.2094,5.4899,0;
Duplicates	ChEBI194034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194034.sdf